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ENAMINE-ZINC02005090

 MMsINC code: MMs01247505
Type: Neutral
Formula: C7H18N2
SMILES:   N(C(C)(C)C)CCCN
InChI:   InChI=1/C7H18N2/c1-7(2,3)9-6-4-5-8/h9H,4-6,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.60117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.23224  SlogP: 0.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142017  Sterimol/B1: 2.19619  Sterimol/B2: 2.47608  Sterimol/B3: 4.36777
  Sterimol/B4: 4.69274  Sterimol/L: 11.8384 
 
 Surface and Volume Properties
  Accessible surface: 363.79  Positive charged surface: 284.669  Negative charged surface: 79.1211  Volume: 158.5
  Hydrophobic surface: 226.266  Hydrophilic surface: 137.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01247506
ENAMINE-ZINC02005090